CID 505582

Tert-butyl 4-[3,4-dichloro-n-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C23H23Cl2F2NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCC1=C(C=C(C=C1)F)F)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C23H23Cl2F2NO4/c1-23(2,3)32-22(31)20(29)13-21(30)28(16-8-9-17(24)18(25)12-16)10-4-5-14-6-7-15(26)11-19(14)27/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKey
CBPSVFQOVKGECC-UHFFFAOYSA-N
Compound name
tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.09723 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.10451 206.6
[M+Na]+ 508.08645 213.9
[M-H]- 484.08995 211.5
[M+NH4]+ 503.13105 216.3
[M+K]+ 524.06039 208.5
[M+H-H2O]+ 468.09449 198.2
[M+HCOO]- 530.09543 215.1
[M+CH3COO]- 544.11108 240.8
[M+Na-2H]- 506.07190 202.7
[M]+ 485.09668 214.1
[M]- 485.09778 214.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.